1,3-bis(pentafluorophenyl)urea

• ChemBase ID: 97109
• Molecular Formular: C13H2F10N2O
• Molecular Mass: 392.151812
• Monoisotopic Mass: 392.00074489
• SMILES: N(c1c(c(c(c(c1F)F)F)F)F)C(=O)Nc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(Nc1c(F)c(F)c(c(c1F)F)F)Nc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C13H2F10N2O/c14-1-3(16)7(20)11(8(21)4(1)17)24-13(26)25-12-9(22)5(18)2(15)6(19)10(12)23/h(H2,24,25,26)
• InChIKey: JXOIMJFRROBTTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(pentafluorophenyl)urea
• IUPAC Traditional name: 1,3-bis(pentafluorophenyl)urea
• Synonyms: N,N'-Bis(pentafluorophenyl)urea; 1,3-Bis(pentafluorophenyl)urea 98%

Database IDs

• CAS Number: 21132-30-9
• MDL Number: MFCD00015445
• PubChem SID: 162083730
• PubChem CID: 88795

CALCULATED PROPERTIES

• Acid pKa: 9.088755
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.545568
• LogD (pH = 7.4): 4.537314
• Log P: 4.5456743
• Molar Refractivity: 68.2168 cm^3
• Polarizability: 22.858282 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269-270°C

Safety Information

• Storage Warning: Irritant